[(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium
PubChem CID: 101277326
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| Ghose Rule | False |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC(CCC1CCC2CCCCC21)CC1CCC2CCC3CCC4CCCCC43C2C1 |
| Np Classifier Class | Indolizidine alkaloids |
| Deep Smiles | CO[C@H]C=CC=CCN[C@]5C9)cccOC=O)[C@@H][N+]C)C)C))Ccc[nH]cc5cccc6)))))))))))))ccc6CC%10))))OC |
| Heavy Atom Count | 39.0 |
| Classyfire Class | Erythrina alkaloids |
| Scaffold Graph Node Level | OC(CCC1CNC2CCCCC12)OC1CCC2CCN3CCC4CCCCC43C2C1 |
| Classyfire Subclass | Erythrinanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | [(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium |
| Veber Rule | True |
| Classyfire Superclass | Alkaloids and derivatives |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C32H38N3O4+ |
| Scaffold Graph Node Bond Level | O=C(CCc1c[nH]c2ccccc12)Oc1ccc2c(c1)C13CCC=CC1=CCN3CC2 |
| Inchi Key | UWBLKEXHFMXSHI-FYMVNZAOSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 8.0 |
| Synonyms | erysophorine |
| Esol Class | Moderately soluble |
| Functional Groups | CC=C(C)C=CC, CN(C)C, COC, C[N+](C)(C)C, cOC, cOC(C)=O, c[nH]c |
| Compound Name | [(2S)-1-[[(2R,13bS)-2,11-dimethoxy-2,6,8,9-tetrahydro-1H-indolo[7a,1-a]isoquinolin-12-yl]oxy]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-trimethylazanium |
| Exact Mass | 528.286 |
| Formal Charge | 1.0 |
| Monoisotopic Mass | 528.286 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 528.7 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C32H38N3O4/c1-35(2,3)28(16-22-20-33-27-9-7-6-8-25(22)27)31(36)39-30-18-26-21(17-29(30)38-5)12-14-34-15-13-23-10-11-24(37-4)19-32(23,26)34/h6-11,13,17-18,20,24,28,33H,12,14-16,19H2,1-5H3/q+1/t24-,28-,32-/m0/s1 |
| Smiles | C[N+](C)(C)[C@@H](CC1=CNC2=CC=CC=C21)C(=O)OC3=C(C=C4CCN5CC=C6[C@]5(C4=C3)C[C@H](C=C6)OC)OC |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Lysine alkaloids |
- 1. Outgoing r'ship
FOUND_INto/from Erythrina Arborescens (Plant) Rel Props:Reference:ISBN:9788172360481; ISBN:9788185042084